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Condensation of Frontier Molecular Orbital Fukui Functions
(2004)
A comparison of the regional Fukui index evaluation within the frontier molecular orbital (FMO) Fukui functions is presented. The atoms-in-molecules (AIM) real space-based condensation scheme is compared against a basis ...
New dual descriptor for chemical reactivity
(AMER CHEMICAL SOC, 2005)
In this paper, a new dual descriptor for nucleophilicity and electrophilicity is introduced. The new index is defined in terms of the variation of hardness with respect to the external potential. and it is written as the ...
La cuantificación de los sitios activos en las bases de DNA y RNA utilizando las funciones Fukui condensadas
(Revista Mexicana de Física, 2009)
AN EMPIRICAL WAY TO CORRECT SOME DRAWBACKS OF MULLIKEN POPULATION ANALYSIS
(SOC CHILENA QUIMICA, 2009-12)
The problem of negative electronic populations and of occupation numbers greater than 2 has plagued Mulliken Population Analysis since the very beginning. Through the analysis of three model molecular systems, several basis ...
Electrochemical oxidation of sulfamethazine on a glassy carbon electrode modified with graphene and gold nanoparticles
(Elsevier B.V., 2016-02-20)
This work presents a comprehensive investigation of the oxidation mechanism of sulfamethazine (SMZ) combining electrochemical experiments and molecular modelling techniques. Cyclic voltammetry and differential pulse ...
Electrochemical oxidation of sulfamethazine on a glassy carbon electrode modified with graphene and gold nanoparticles
(2016-02-20)
This work presents a comprehensive investigation of the oxidation mechanism of sulfamethazine (SMZ) combining electrochemical experiments and molecular modelling techniques. Cyclic voltammetry and differential pulse ...
Polyfuran-based chemical sensors: Identification of promising derivatives via DFT calculations and fully atomistic reactive molecular dynamics
(2020-12-05)
Organic polymers are promising materials for the design of active layers of chemical sensors. In this context, polyfuran (PF) derivatives have not been largely investigated, mainly due to stability problems and poorer ...
Bond Fukui Functions As Descriptor of the Electron Density Reorganization in pi Conjugated Systems
(AMER CHEMICAL SOC, 2012-01-06)
The bond Fukui function is introduced and tested as a new reactivity index capable of predicting the evolution of bond breaking and formation processes during an organic reaction involving pi conjugated systems. As an ...
Bond Fukui Functions As Descriptor of the Electron Density Reorganization in π Conjugated Systems
(American Chemical Society, 2011-11-29)
The bond Fukui function is introduced and tested as a new reactivity index
capable of predicting the evolution of bond breaking and formation processes during an
organic reaction involving π conjugated systems. As an ...
Polythiophene derivatives as chemical sensors: a DFT study on the influence of side groups
(2021-01-01)
Conjugated polymers have been considered promising candidates for applications in chemical sensors, mainly due to their high versatility of synthesis, low cost, light weight, and suitable optoelectronic properties. In this ...